1-Undecylcyclohexa-3,5-diene-1,3-diol
| Internal ID | 6906680a-1e6f-4e75-9a08-e32c51cb20a5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 1-undecylcyclohexa-3,5-diene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-13-17(19)14-11-12-16(18)15-17/h11-12,14,18-19H,2-10,13,15H2,1H3 |
| InChI Key | IJVRLQMXDUHHLC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H30O2 |
| Molecular Weight | 266.40 g/mol |
| Exact Mass | 266.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.8371 | 83.71% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4724 | 47.24% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.8649 | 86.49% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.6325 | 63.25% |
| P-glycoprotein inhibitior | - | 0.9241 | 92.41% |
| P-glycoprotein substrate | - | 0.6588 | 65.88% |
| CYP3A4 substrate | - | 0.5436 | 54.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.7020 | 70.20% |
| CYP2C9 inhibition | - | 0.7494 | 74.94% |
| CYP2C19 inhibition | - | 0.7089 | 70.89% |
| CYP2D6 inhibition | - | 0.8740 | 87.40% |
| CYP1A2 inhibition | - | 0.6555 | 65.55% |
| CYP2C8 inhibition | - | 0.7664 | 76.64% |
| CYP inhibitory promiscuity | - | 0.6781 | 67.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6045 | 60.45% |
| Eye corrosion | - | 0.9288 | 92.88% |
| Eye irritation | + | 0.8397 | 83.97% |
| Skin irritation | + | 0.5504 | 55.04% |
| Skin corrosion | - | 0.9013 | 90.13% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6507 | 65.07% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5285 | 52.85% |
| skin sensitisation | + | 0.6618 | 66.18% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6117 | 61.17% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5219 | 52.19% |
| Acute Oral Toxicity (c) | III | 0.7605 | 76.05% |
| Estrogen receptor binding | + | 0.6228 | 62.28% |
| Androgen receptor binding | - | 0.6981 | 69.81% |
| Thyroid receptor binding | + | 0.7864 | 78.64% |
| Glucocorticoid receptor binding | + | 0.5501 | 55.01% |
| Aromatase binding | - | 0.6884 | 68.84% |
| PPAR gamma | + | 0.8717 | 87.17% |
| Honey bee toxicity | - | 0.9899 | 98.99% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.8020 | 80.20% |
| Fish aquatic toxicity | + | 0.8982 | 89.82% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.80% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.57% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.40% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.00% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.46% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.54% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.06% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.06% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.33% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.13% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163192273 |
| LOTUS | LTS0048496 |
| wikiData | Q105114166 |